Information card for entry 4103796

Structure parameters

• Formula: C28 H28 O7
• Calculated formula: C28 H28 O7
• SMILES: C#Cc1ccccc1[C@H]1C(=C([C@@](Cc2ccccc2)(C(=O)OC(C)(C)C)O1)C(=O)OC)C(=O)OC.C#Cc1ccccc1[C@@H]1C(=C([C@](Cc2ccccc2)(C(=O)OC(C)(C)C)O1)C(=O)OC)C(=O)OC
• Title of publication: Unusually Reactive and Selective Carbonyl Ylides for Three-Component Cycloaddition Reactions
• Authors of publication: Andrew DeAngelis; Michael T. Taylor; Joseph M. Fox
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 1101 - 1105
• a: 8.523 ± 0.005 Å
• b: 10.054 ± 0.006 Å
• c: 16.299 ± 0.009 Å
• α: 72.654 ± 0.008°
• β: 80.74 ± 0.008°
• γ: 70.202 ± 0.008°
• Cell volume: 1251.6 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No